CAS 111398-44-8 2-((Methoxycarbonyl)amino)-3-methylbutanoic acid (HCID 13821101)

기본 정보

CAS: 111398-44-8
표준 SMILES: COC(=O)NC(C(=O)O)C(C)C
InChIKey: CEFVHPDFGLDQKU-UHFFFAOYSA-N
분자식: C7H13NO4
평균 분자량: 175.18 g/mol

이름 및 식별자

우선 이름: 2-((Methoxycarbonyl)amino)-3-methylbutanoic acid
IUPAC: 2-(methoxycarbonylamino)-3-methylbutanoic acid
현지명: 발린,N-(메톡시카르보닐)-
영어명: Valine, N-(methoxycarbonyl)-
분자식: C7H13NO4
분자량: 175.18

이름 및 동의어

111398-44-82-[(methoxycarbonyl)amino]-3-methylbutanoic acid2-((Methoxycarbonyl)amino)-3-methylbutanoic acidRefChem:449932107-458-1(Methoxycarbonyl)valineN-(Methoxycarbonyl)-DL-valine2-(methoxycarbonylamino)-3-methylbutanoic acidDL-Valine, N-(methoxycarbonyl)-Methoxycarbonylamino-3-methyl-butyric acidN-(2-methoxy-carbonyl)valineSCHEMBL191467

이름 더 보기

발린,N-(메톡시카르보닐)-MOC-DL-ValineValine, N-(methoxycarbonyl)-DL-Valine,N-(Methoxycarbonyl)-(Methoxycarbonyl)valine - [M90548]Valine,N-(Methoxycarbonyl- Dl-Valine,N-(Methoxycarbonyl-

Valine, N-(methoxycarbonyl)-CEFVHPDFGLDQKU-UHFFFAOYSA-NMFCD11128988AKOS000204145AKOS016905311DA-28877PD1962002-methoxycarbonylamino-3-methylbutyric acid

데이터베이스 식별자

CAS: 111398-44-8
PubChem CID: 13821101
EC Number: 107-458-1

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 178

물리화학적 성질

녹는점: 88 · 88-89 °C
끓는 점: 315.9 · 315.9±25.0 °C(Predicted)
밀도: 1.154 · 1.154±0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.44 · 4.44±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.